From 93d964d7a8419e01ec1f24f0729ed6246ed43bdc Mon Sep 17 00:00:00 2001 From: Bex Horner <72393367+bexhorner@users.noreply.github.com> Date: Wed, 10 Jul 2024 17:46:27 +0100 Subject: [PATCH 1/4] Increasing the maximum number of J-values to account for PPN photolysis --- Headers/CMN_FJX_MOD.F90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Headers/CMN_FJX_MOD.F90 b/Headers/CMN_FJX_MOD.F90 index f5bcffe6c..940fc296c 100644 --- a/Headers/CMN_FJX_MOD.F90 +++ b/Headers/CMN_FJX_MOD.F90 @@ -31,7 +31,7 @@ MODULE CMN_FJX_MOD ! Parameters !----------------------------------------------------------------------- - INTEGER, PARAMETER :: JVN_ = 166 ! Max number of J-values + INTEGER, PARAMETER :: JVN_ = 167 ! Max number of J-values INTEGER, PARAMETER :: WX_ = 18 ! # wavelengths in file FJX_spec.dat From 5d061cd855913cd050f274f2d333f5f3ce8d63c2 Mon Sep 17 00:00:00 2001 From: Bex Horner <72393367+bexhorner@users.noreply.github.com> Date: Wed, 10 Jul 2024 17:50:37 +0100 Subject: [PATCH 2/4] Adding PPN photolysis to KPP --- .DS_Store | Bin 0 -> 6148 bytes KPP/.DS_Store | Bin 0 -> 6148 bytes KPP/fullchem/fullchem.eqn | 4 ++++ 3 files changed, 4 insertions(+) create mode 100644 .DS_Store create mode 100644 KPP/.DS_Store diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..f8091478928bf641bb16f42b8ef9938f55b27e61 GIT binary patch literal 6148 zcmeHK%}T>S5T0$TO%b67g&r5Y7Ob@t#Y?Ca1TV#i9#m>Vf(Bz&n${jlA!mIdpTy^J zW_Me#)vNe31GC@m&P>95S#~l2AUdOP2cQZ74k}@xg2N|5cG4v&*qsuh(9eiq09i23 z9)o1bn>T(U1N806a10Un5aKxhekwrAYw(!F*|5=g6NO@FWwq>-oi*p$yHjIt=nqF( z#~)nM>P)F5n9cp*JdVcw>c*i;hkl$!104{D5xQJm#A&F;9W_eBOvif0;8dJSzgnA2 zTJ2_CHuv|YbvfB@HtMpq+n!D<&gRzk!D;_Kc}Uf>p;F+f)3R=H1}`{S$m+=(q=`yz z(Lzy0IDsDY%vt^Qx!Pbkr z2M)RgK&0PDEjXuMf?}ja*J5rEEhxf-BAQTPTMS{sabH?L*J5tagoCinhp=xJwnGv6 z?f87D-9fkpd1MBdfsYIn&9X}M|LE)f|6>rZm;q+sPca}$U9a20lx%HXN{(u+M7=>J pA-~+rvaR-He1T+miFazJpz&jgbhP?m) literal 0 HcmV?d00001 diff --git a/KPP/.DS_Store b/KPP/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..e6b569a32fb16fb2442bc504522c7a5dfb80fdda GIT binary patch literal 6148 zcmeHK%}xR_5N-jbgqU#9gkux0Bq9iO=Iq z+f5|w!ILpEL)vdTKkd$!&>zMa@6G*V#%hc)0S%F(k|Su&brozdBG+>~vJnf|*jvmd zITQUw6Mnm3Pi)R2_kPHM{40F!(=||4X3v_ zx>73gGJWV>hrwb{+do%vG7RHjsuMy#fRMYJF!t4=r{=Lg)48s3h>EBTYW3x^-Dx#s zt9!a?$YrRWXSJ$`gTte<%fU-Dj@6qXlLPNs_AF-b4$4MdukJLCRQwFSEH8^E zBnF59Vt^Rf9tP|gAgbF_GF3_p5CcDC0QUz84bicf8q`|{ba;J6e+dxxJd`Qv~iBb)SyXcT(1oC*p;)#3)icIUFvYg9fQ;p1H`~O14T2e z;rV|7f0^7z{(1_Hhyh~YpE1BoeYf9(qU_naQ68SP650ba6pTwz0ResO5-N9x*X c{1SDDb1bF?aTc`ebU?ZYXhNtX27ZBoFBk|+^8f$< literal 0 HcmV?d00001 diff --git a/KPP/fullchem/fullchem.eqn b/KPP/fullchem/fullchem.eqn index 9d7ea2b2e..f17eb0a0d 100644 --- a/KPP/fullchem/fullchem.eqn +++ b/KPP/fullchem/fullchem.eqn @@ -509,6 +509,7 @@ ALD2 + OH = 0.950MCO3 + 0.050CH2O + ALD2 + NO3 = HNO3 + MCO3 : GCARR_ac(1.40d-12, -1900.0d0); MCO3 + NO2 {+M} = PAN : GCJPLPR_abab(7.30d-29, 4.1d+00, 9.5d-12, 1.6d0, 0.6d0); {2023/04/18; JPL 19-5; KHB} PAN = MCO3 + NO2 : GCJPLEQ_acabab(9.00d-29, 14000.0d0, 7.3d-29, 4.1d0, 9.5d-12, 1.6d0, 0.6d0); {2023/04/18; JPL 19-5; KHB} +PAN + OH = CH2O + CO + NO2 : 3.00d-14 ; MCO3 + NO = MO2 + NO2 + CO2 : GCARR_ac(8.10d-12, 270.0d0); C2H6 + OH = ETO2 + H2O : GCARR_ac(7.66d-12, -1020.0d0); {2013/02/12; JPL 10-6; BHH,JMAO,EAM} ETO2 + NO = ALD2 + NO2 + HO2 : GC_RO2NO_B2_aca(2.60d-12, 365.0d0, 2.0d0); {2019/05/10; Fisher2018; JAF} @@ -539,6 +540,7 @@ ACTA + OH = MO2 + CO2 + H2O : GCARR_ac(3.15d-14, 920.0d0); OH + RCHO = RCO3 + H2O : GCARR_ac(6.00d-12, 410.0d0); RCO3 + NO2 {+M} = PPN : GCJPLPR_abab(9.00d-28, 8.9d0, 7.7d-12, 0.2d0, 0.6d0); {JPL Eval 17} PPN = RCO3 + NO2 : GCJPLEQ_acabab(9.00d-29, 14000.0d0, 9.00d-28, 8.9d0, 7.7d-12, 0.2d0, 0.6d0); +PPN + OH = ALD2 + CO + NO2 : 1.27d-12 ; RCO3 + NO = NO2 + 0.490OTHRO2 + 0.070A3O2 + 0.270B3O2 + CO2 : GCARR_ac(6.70d-12, 340.0d0); {2019/05/10; Fisher2018; JAF; 2023/04/18; Bates2023; KHB} RCHO + NO3 = HNO3 + RCO3 : 6.50d-15; @@ -1545,6 +1547,8 @@ ALD2 + hv = 0.880MO2 + HO2 + 0.880CO + ALD2 + hv = CH4 + CO : PHOTOL(62); PAN + hv = 0.700MCO3 + 0.700NO2 + 0.300MO2 + 0.300NO3 + 0.300CO2 : PHOTOL(59); {2014/05/23; Eastham2014; JMAO,SDE; 2023/04/18; Bates2023; KHB} +PPN + hv = 0.700RCO3 + 0.700NO2 + + 0.300NO3 : PHOTOL(167); RCHO + hv = 0.490OTHRO2 + HO2 + CO + 0.070A3O2 + 0.270B3O2 : PHOTOL(70); {2019/05/10; Fisher2018; JAF; 2023/04/18; Bates2023; KHB} ACET + hv = MCO3 + MO2 : PHOTOL(76); From 9c19e0e36f31f11a213996f790f022711d8cb9cc Mon Sep 17 00:00:00 2001 From: Bex Horner <72393367+bexhorner@users.noreply.github.com> Date: Thu, 11 Jul 2024 12:41:13 +0100 Subject: [PATCH 3/4] Adding PPN photolysis to KPP --- .DS_Store | Bin 6148 -> 8196 bytes KPP/.DS_Store | Bin 6148 -> 6148 bytes KPP/fullchem/fullchem.eqn | 2 +- 3 files changed, 1 insertion(+), 1 deletion(-) diff --git a/.DS_Store b/.DS_Store index f8091478928bf641bb16f42b8ef9938f55b27e61..bc47ca45a73017c09b44b848876781e8c3f4f82d 100644 GIT binary patch literal 8196 zcmeHMPfrs;6n{gj-C89*Xu`#06R!lJ5F+tXS{fvP5*GBJ2D|N|4a+X+AFCmlp7lHU z6}+mP@G4DcsN3 zSeei*3>Lss+6v<|#IN$0u4`}%I0hU8jseGjW8m*#0MBeL-UZKn)$3}aphBk@Lgx-b!O>sU`XeP3 zoP@NDakOQjGZdjy58+F75>+K#?HF(jj5ENwdybZAi#FF{BY$5;&&&^5B&-CjUD}~X z^n|u4pc(4ZJL+4gFBa-1)qz;1$Fxcf+5mPH$U|zIIC0m)O#-(`O*)_ms1EgDt#`gn z@yWun%~NbZE$RY)#CXf*cMIoXZV{!hQ%BvU$kd;BZRr=z^tUlnYeiTy(dP_*zeeB1 zTsjn+qZ2ci)z4$}9jwFhi)1RRR{*~e+eh6UTO)Jx8|`q|JJR25zJ^C}r`MmI{U#=I z`D@n;UcoDQFM~JfFz7e?gI=xKea^pj(licF@0;P%PBh#r->#=gzu8Hmt^{=25ma70 z>m==TSW5>hOwQaj!gee7vw&nf5D74^F22L!v10u_o@hDuf8{V7aRpyhHlUrCGZflxes1j zxU(WhMnV>oqjl_{Epud!05O?~0IhY^oLA<+b7f)v4>{MXvA8Z_x2|FTG_d0X)EAx- z1~VSCTZrI&oG|C?4UTz3zkqWj#6I1U{y8vt=kvhOz7D;0j9iD@uyo;lL$`>ttpU%i zVCV7d$4)Bty@ALfP6m{i<4WIu$oM`lBMPUOrH5TFvU&(cR~!SE!az=0nJPgxF8=<1 zDRXf~90QJlt6@OoSAvxqY@fbj+0)=$+sE|^7Z=tWDJdbSWI7Hh({aeNKMZm2LzOXA eEk{bC1?AE|1Q=Nkzx^3cbNBq0UUAjG&cIKU@w0&d delta 143 zcmZp1XfcprU|?W$DortDU=RQ@Ie-{MGjUEV6q~50D9Qqo2aBaL6fqPhl@}KzqZBle>i6C%cM>Z7fk>S_|x tb=A#`&c#(^T^aWeB`mu~2NHo}wrd0|Nsi1A_nqLo!1KLn=dVQh9N~#KPs14MbQbE3*ks zj$v)!FflXIQ82Q!nEZq_ezORNFw4e Date: Thu, 11 Jul 2024 15:31:46 +0100 Subject: [PATCH 4/4] Adding PPN photolysis to KPP --- .DS_Store | Bin 8196 -> 0 bytes KPP/.DS_Store | Bin 6148 -> 0 bytes KPP/custom/custom.eqn | 4 ++++ KPP/fullchem/CHANGELOG_fullchem.md | 6 ++++++ 4 files changed, 10 insertions(+) delete mode 100644 .DS_Store delete mode 100644 KPP/.DS_Store diff --git a/.DS_Store b/.DS_Store deleted file mode 100644 index bc47ca45a73017c09b44b848876781e8c3f4f82d..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 8196 zcmeHMPfrs;6n{gj-C89*Xu`#06R!lJ5F+tXS{fvP5*GBJ2D|N|4a+X+AFCmlp7lHU z6}+mP@G4DcsN3 zSeei*3>Lss+6v<|#IN$0u4`}%I0hU8jseGjW8m*#0MBeL-UZKn)$3}aphBk@Lgx-b!O>sU`XeP3 zoP@NDakOQjGZdjy58+F75>+K#?HF(jj5ENwdybZAi#FF{BY$5;&&&^5B&-CjUD}~X z^n|u4pc(4ZJL+4gFBa-1)qz;1$Fxcf+5mPH$U|zIIC0m)O#-(`O*)_ms1EgDt#`gn z@yWun%~NbZE$RY)#CXf*cMIoXZV{!hQ%BvU$kd;BZRr=z^tUlnYeiTy(dP_*zeeB1 zTsjn+qZ2ci)z4$}9jwFhi)1RRR{*~e+eh6UTO)Jx8|`q|JJR25zJ^C}r`MmI{U#=I z`D@n;UcoDQFM~JfFz7e?gI=xKea^pj(licF@0;P%PBh#r->#=gzu8Hmt^{=25ma70 z>m==TSW5>hOwQaj!gee7vw&nf5D74^F22L!v10u_o@hDuf8{V7aRpyhHlUrCGZflxes1j zxU(WhMnV>oqjl_{Epud!05O?~0IhY^oLA<+b7f)v4>{MXvA8Z_x2|FTG_d0X)EAx- z1~VSCTZrI&oG|C?4UTz3zkqWj#6I1U{y8vt=kvhOz7D;0j9iD@uyo;lL$`>ttpU%i zVCV7d$4)Bty@ALfP6m{i<4WIu$oM`lBMPUOrH5TFvU&(cR~!SE!az=0nJPgxF8=<1 zDRXf~90QJlt6@OoSAvxqY@fbj+0)=$+sE|^7Z=tWDJdbSWI7Hh({aeNKMZm2LzOXA eEk{bC1?AE|1Q=Nkzx^3cbNBq0UUAjG&cIKU@w0&d diff --git a/KPP/.DS_Store b/KPP/.DS_Store deleted file mode 100644 index cbd8ea56c4e58cb6f4481128bb8b4b3893ee010c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHKU279T6upzC?WRSEqR$HxQo>Jt_&rj zs}zDAQ4FsEO|jpHG(nsMbveE}$S1WJpKCF;;1f`WNRpCOuDDU-UZxXzWKNccs*eIa zba2|dqoU^fvF6MDlwcR=XIkTat8pEA18$5Tk7r!xH_m>?4`+F5bo&yfag-O`?pM*+ zXl`z8JKN5#^U9ydnO_7&nfHV21%Ex2G7c}wLHH~h&j#&lCo(C5C>dwUAsUTAdHFm_ zMsn7dWirZ@udf@NmeU%v_vZ87L3iKn9UU(A-TCbv%14LCi$%-1e)HCyCxi2Nn#d0r z15Dt|R(8qY1+ac=I=uC>B$f$}pZywipUzgbRBPnZ(i*u!kHN~IBCoFk>m*h4ouekh z+@y@KwBrqzr8?7l59@N+W7u_K$#)!Dd#0zpB6w;EKq& diff --git a/KPP/custom/custom.eqn b/KPP/custom/custom.eqn index 890e15c53..22afe6daf 100644 --- a/KPP/custom/custom.eqn +++ b/KPP/custom/custom.eqn @@ -511,6 +511,7 @@ ALD2 + OH = 0.950MCO3 + 0.050CH2O + ALD2 + NO3 = HNO3 + MCO3 : GCARR_ac(1.40d-12, -1900.0d0); MCO3 + NO2 {+M} = PAN : GCJPLPR_abab(7.30d-29, 4.1d+00, 9.5d-12, 1.6d0, 0.6d0); {2023/04/18; JPL 19-5; KHB} PAN = MCO3 + NO2 : GCJPLEQ_acabab(9.00d-29, 14000.0d0, 7.3d-29, 4.1d0, 9.5d-12, 1.6d0, 0.6d0); {2023/04/18; JPL 19-5; KHB} +PAN + OH = CH2O + CO + NO2 : 3.00d-14 ; MCO3 + NO = MO2 + NO2 + CO2 : GCARR_ac(8.10d-12, 270.0d0); C2H6 + OH = ETO2 + H2O : GCARR_ac(7.66d-12, -1020.0d0); {2013/02/12; JPL 10-6; BHH,JMAO,EAM} ETO2 + NO = ALD2 + NO2 + HO2 : GC_RO2NO_B2_aca(2.60d-12, 365.0d0, 2.0d0); {2019/05/10; Fisher2018; JAF} @@ -541,6 +542,7 @@ ACTA + OH = MO2 + CO2 + H2O : GCARR_ac(3.15d-14, 920.0d0); OH + RCHO = RCO3 + H2O : GCARR_ac(6.00d-12, 410.0d0); RCO3 + NO2 {+M} = PPN : GCJPLPR_abab(9.00d-28, 8.9d0, 7.7d-12, 0.2d0, 0.6d0); {JPL Eval 17} PPN = RCO3 + NO2 : GCJPLEQ_acabab(9.00d-29, 14000.0d0, 9.00d-28, 8.9d0, 7.7d-12, 0.2d0, 0.6d0); +PPN + OH = ALD2 + CO + NO2 : 1.27d-12 ; RCO3 + NO = NO2 + 0.490OTHRO2 + 0.070A3O2 + 0.270B3O2 + CO2 : GCARR_ac(6.70d-12, 340.0d0); {2019/05/10; Fisher2018; JAF; 2023/04/18; Bates2023; KHB} RCHO + NO3 = HNO3 + RCO3 : 6.50d-15; @@ -1547,6 +1549,8 @@ ALD2 + hv = 0.880MO2 + HO2 + 0.880CO + ALD2 + hv = CH4 + CO : PHOTOL(62); PAN + hv = 0.700MCO3 + 0.700NO2 + 0.300MO2 + 0.300NO3 + 0.300CO2 : PHOTOL(59); {2014/05/23; Eastham2014; JMAO,SDE; 2023/04/18; Bates2023; KHB} +PPN + hv = 0.700RCO3 + 0.700NO2 + + 0.300NO3 : PHOTOL(167); {2024/07/11; Horner2024} RCHO + hv = 0.490OTHRO2 + HO2 + CO + 0.070A3O2 + 0.270B3O2 : PHOTOL(70); {2019/05/10; Fisher2018; JAF; 2023/04/18; Bates2023; KHB} ACET + hv = MCO3 + MO2 : PHOTOL(76); diff --git a/KPP/fullchem/CHANGELOG_fullchem.md b/KPP/fullchem/CHANGELOG_fullchem.md index 50eba3202..1719f5206 100644 --- a/KPP/fullchem/CHANGELOG_fullchem.md +++ b/KPP/fullchem/CHANGELOG_fullchem.md @@ -119,3 +119,9 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/), ## [v11-01g] - Sep 2016 ### Added - Initial version for FlexChem (MSL,MJE,MPS,EWL) + +## [v14.4.1] - July 2024 +### Added +- Photolysis of PPN from Horner2024 (BH) +- PPN+OH and PAN+OH based on the structure activity relationship approach (BH) +